MMsINC Database Search


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MMsINC code: MMs03511529

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)c1ccncc1C

InChI:

InChI=1/C18H17N3O2/c1-10-9-19-7-6-11(10)16-17-13(8-15(21-16)18(22)23)12-4-2-3-5-14(12)20-17/h2-7,9,15-16,20-21H,8H2,1H3,(H,22,23)/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5349 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -2.41814	SlogP: 2.65509	Reactive groups: 0

Topological Properties
Globularity: 0.1623	Sterimol/B1: 2.11018	Sterimol/B2: 3.2684	Sterimol/B3: 6.16235
Sterimol/B4: 7.29947	Sterimol/L: 13.6559

Surface and Volume Properties
Accessible surface: 525.156	Positive charged surface: 335.873	Negative charged surface: 184.998	Volume: 290
Hydrophobic surface: 380.442	Hydrophilic surface: 144.714

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.